[2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-2-oxoethyl] 3-(pyrimidin-2-ylamino)propanoate

C23H25N5O5S — CID 55701499

IUPAC[2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-2-oxoethyl] 3-(pyrimidin-2-ylamino)propanoate
SMILESO=C(CCNc1ncccn1)OCC(=O)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1
InChIInChI=1S/C23H25N5O5S/c29-21(17-33-22(30)8-11-26-23-24-9-3-10-25-23)27-12-14-28(15-13-27)34(31,32)20-7-6-18-4-1-2-5-19(18)16-20/h1-7,9-10,16H,8,11-15,17H2,(H,24,25,26)
InChIKeyZZVPTYPXMJNIHW-UHFFFAOYSA-N
MW483.55 g/mol
LogP1.51
Rot. Bonds8

About [2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-2-oxoethyl] 3-(pyrimidin-2-ylamino)propanoate

[2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-2-oxoethyl] 3-(pyrimidin-2-ylamino)propanoate (PubChem CID 55701499) has the molecular formula C23H25N5O5S and a molecular weight of 483.55 g/mol. Its IUPAC name is [2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-2-oxoethyl] 3-(pyrimidin-2-ylamino)propanoate.

Molecular Properties

Compound Name[2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-2-oxoethyl] 3-(pyrimidin-2-ylamino)propanoate
PubChem CID55701499
Molecular FormulaC23H25N5O5S
Molecular Weight483.55 g/mol
Exact Mass483.16
IUPAC Name[2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-2-oxoethyl] 3-(pyrimidin-2-ylamino)propanoate
SMILESO=C(CCNc1ncccn1)OCC(=O)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1
InChIInChI=1S/C23H25N5O5S/c29-21(17-33-22(30)8-11-26-23-24-9-3-10-25-23)27-12-14-28(15-13-27)34(31,32)20-7-6-18-4-1-2-5-19(18)16-20/h1-7,9-10,16H,8,11-15,17H2,(H,24,25,26)
InChIKeyZZVPTYPXMJNIHW-UHFFFAOYSA-N
XLogP1.51
TPSA121.80 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.55
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

[2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-2-oxoethyl] 4-phenoxybutanoate
CID 42965883
2-methoxy-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)ethanone
CID 9495933
2-(2-hydroxyphenoxy)-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)ethanone
CID 4807182
4-[2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-2-oxoethoxy]benzoic acid
CID 45417208
ethyl N-[3-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-3-oxopropyl]carbamate
CID 55644361
3,3-dimethyl-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)butan-1-one
CID 17478579
[2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-2-oxoethyl] thiophene-2-carboxylate
CID 71905138
2-(3-methylphenoxy)-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)ethanone
CID 1151528
(2-chloro-3-pyridinyl)-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)methanone
CID 9495925
1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-2-naphthalen-2-yloxyethanone
CID 1072046
2-(cyclopropylmethylamino)-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)ethanone
CID 119678254
2-(4-methylpiperazine-1,4-diium-1-yl)-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)ethanone
CID 8896201

Frequently Asked Questions

What is the IUPAC name of [2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-2-oxoethyl] 3-(pyrimidin-2-ylamino)propanoate?
The IUPAC name of [2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-2-oxoethyl] 3-(pyrimidin-2-ylamino)propanoate (CID 55701499) is [2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-2-oxoethyl] 3-(pyrimidin-2-ylamino)propanoate.
What is the SMILES notation for [2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-2-oxoethyl] 3-(pyrimidin-2-ylamino)propanoate?
The canonical SMILES for [2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-2-oxoethyl] 3-(pyrimidin-2-ylamino)propanoate is O=C(CCNc1ncccn1)OCC(=O)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1.
What is the InChIKey of [2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-2-oxoethyl] 3-(pyrimidin-2-ylamino)propanoate?
The InChIKey is ZZVPTYPXMJNIHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O5S/c29-21(17-33-22(30)8-11-26-23-24-9-3-10-25-23)27-12-14-28(15-13-27)34(31,32)20-7-6-18-4-1-2-5-19(18)16-20/h1-7,9-10,16H,8,11-15,17H2,(H,24,25,26).
What are the key properties of [2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-2-oxoethyl] 3-(pyrimidin-2-ylamino)propanoate?
[2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-2-oxoethyl] 3-(pyrimidin-2-ylamino)propanoate has a molecular weight of 483.55 g/mol, XLogP of 1.51, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-2-oxoethyl] 3-(pyrimidin-2-ylamino)propanoate is sourced from PubChem (CID 55701499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).